2-[4-(2-oxopropoxy)phenyl]propanedioic acid

C12H12O6 — CID 67574967

IUPAC2-[4-(2-oxopropoxy)phenyl]propanedioic acid
SMILESCC(=O)COc1ccc(C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-7(13)6-18-9-4-2-8(3-5-9)10(11(14)15)12(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRUCRLORMSSYZOH-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-(2-oxopropoxy)phenyl]propanedioic acid

2-[4-(2-oxopropoxy)phenyl]propanedioic acid (PubChem CID 67574967) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[4-(2-oxopropoxy)phenyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(2-oxopropoxy)phenyl]propanedioic acid
PubChem CID67574967
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-[4-(2-oxopropoxy)phenyl]propanedioic acid
SMILESCC(=O)COc1ccc(C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H12O6/c1-7(13)6-18-9-4-2-8(3-5-9)10(11(14)15)12(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyRUCRLORMSSYZOH-UHFFFAOYSA-N
XLogP0.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
CID 174270633
1-(4-ethylphenoxy)propan-2-one
CID 21325379
1-[4-(4-iodophenyl)phenoxy]propan-2-one
CID 60624034
tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
CID 67721650
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
CID 143703835
3-[4-(2-methylprop-2-enoxy)phenyl]butanoic acid
CID 83970856
acetyl 2-(4-propan-2-ylphenoxy)acetate
CID 87594252
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopropoxy)phenyl]propanedioic acid?
The IUPAC name of 2-[4-(2-oxopropoxy)phenyl]propanedioic acid (CID 67574967) is 2-[4-(2-oxopropoxy)phenyl]propanedioic acid.
What is the SMILES notation for 2-[4-(2-oxopropoxy)phenyl]propanedioic acid?
The canonical SMILES for 2-[4-(2-oxopropoxy)phenyl]propanedioic acid is CC(=O)COc1ccc(C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-oxopropoxy)phenyl]propanedioic acid?
The InChIKey is RUCRLORMSSYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-7(13)6-18-9-4-2-8(3-5-9)10(11(14)15)12(16)17/h2-5,10H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(2-oxopropoxy)phenyl]propanedioic acid?
2-[4-(2-oxopropoxy)phenyl]propanedioic acid has a molecular weight of 252.22 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopropoxy)phenyl]propanedioic acid is sourced from PubChem (CID 67574967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).